Richard Weihrich
University of Augsburg, Germany
Title: Combining computational design and soft synthesis to a resource efficient green chemistry of novel functional materials
Biography
Biography: Richard Weihrich
Abstract
Statement of the Problem: Megatrend developments from digitalisation to environmental challenges and the scarcity of resources drive an increasing need for new materials. They should be smart, low dimensional (from 3D to 2D and nano size) and highly functional – Phosphorene is a good example. Materials and their processing should also be “green” and resource efficient. This causes a still puzzling question to find the “right” material within the large number of possible combinations of chemical elements from a systematic approach. Methodology & Theoretical Orientation: We report on the combination of soft experimental chemistry and computational materials design within the phase diagram A-M-Ch. First, we focus on main group metals A like Phosphorous (P) [1, 2] and Phosphorene allotropes with a systematical understanding of structures and properties. Next we ask for the understanding and design of ternary materials like helical SnIP [3], pyrites MACh, and half perovskites AM3/2X [4,5]. Findings: From our cooperative work phosphorene like PxA1-x and helical SnIP were recently described as smart 2D and 1D semiconductors with tunable band gaps. Within ternary A-M-X compounds superconducting parkerites and shandite like Sn2Co3S2 and became a highly fascinating 2D system for spintronic, thermodynamic and skyrmionic properties. From computational chemistry and experiment a rational design to tune specific properties upon substitution could be reached. Further a guided synthesis could be reached by predicting stable and metastable compositions and structures. With the scheme of energy diagrams formation and decay of compositions as well as the formation of competing products are predicted. Novel results on new 3D and 2D materials are presented, that are reached by novel soft and conversion synthesis. Conclusion & Significance: the combination of modern computational and synthetic inorganic chemistry leads an efficient way to green materials design.
Combination of green and applied ressource efficient computer and experimental chemistry.
Recent Publications
1. F. Bachhuber, J. von Appen, R. Dronskowski, P. Schmidt, T. Nilges, A. Pfitzner, R. Weihrich, The extended range of phosphorus allotropes Angew. Chem. Int. Ed., 2014, 53, 2014, 11629-11633.
2. D. Pfister, C. Ott, K. Schäfer, B. Gerke, R. Pöttgen, O. Janka, M. Baumgartner, R. Weihrich, A. Efimova, A. Hohmann, P. Schmidt, S. Venkatachalam, L. van Wüllen, T. Nilges Inorganic double helices in semiconducting Material, Adv. Mater 2016, 28. 9783DOI: 10.1002/adma.201603135.
3. B. Liu, M. Köpf, A. A. Abbas, X. Wang, Q. Guo, Y. Jia, F. Xia, R. Weihrich, F. Bachhuber, F. Pielnhofer, H. Wang, R. Dhall, S. B. Cronin, M. Ge, X. Fang, T. Nilges, C. Zhou, Black Arsenic-Phosphorus: Layered Anisotropic Infrared Semiconductors with Highly Tunable Compositions and Properties, Adv. Mater 2015, 27, 4423-29.
4. R. Weihrich, W. Yan, J. Rothballer · Ph. Peter, S. M. Rommel, S. Haumann, F. Winter, Ch. Schwickert, R. Poettgen, Tuneable anisotropy and magnetism in Sn2Co3S2–xSex – probed by 119Sn Mößbauer Spectroscopy and DFT studies, Dalton Trans., 2015, 44, 15855 – 15864.
5. F. Bachhuber, A. Krach, A. Furtner, T. Söhnel, J. Rothballer, R. Weihrich, Phase Stabilities of pyrite-related MTCh Compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te): A systematic DFT study, J. Solid State Chem. 2015; 226, 29-35.